CID 155710258

C31H31BN4O5 — CID 155710258

IUPAC—
SMILES[B]C(O)(c1ccc(CN2CCC3(CCCO3)CC2)cc1)c1ncc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O
InChIInChI=1S/C31H31BN4O5/c32-31(40,20-7-5-19(6-8-20)18-35-14-12-30(13-15-35)11-2-16-41-30)27-21-3-1-4-22-26(21)24(17-33-27)36(29(22)39)23-9-10-25(37)34-28(23)38/h1,3-8,17,23,40H,2,9-16,18H2,(H,34,37,38)
InChIKeyVJYWKNMPVRMRRH-UHFFFAOYSA-N
MW550.42 g/mol
LogP2.51
Rot. Bonds5

About CID 155710258

CID 155710258 (PubChem CID 155710258) has the molecular formula C31H31BN4O5 and a molecular weight of 550.42 g/mol.

Molecular Properties

Compound NameCID 155710258
PubChem CID155710258
Molecular FormulaC31H31BN4O5
Molecular Weight550.42 g/mol
Exact Mass550.24
IUPAC Name—
SMILES[B]C(O)(c1ccc(CN2CCC3(CCCO3)CC2)cc1)c1ncc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O
InChIInChI=1S/C31H31BN4O5/c32-31(40,20-7-5-19(6-8-20)18-35-14-12-30(13-15-35)11-2-16-41-30)27-21-3-1-4-22-26(21)24(17-33-27)36(29(22)39)23-9-10-25(37)34-28(23)38/h1,3-8,17,23,40H,2,9-16,18H2,(H,34,37,38)
InChIKeyVJYWKNMPVRMRRH-UHFFFAOYSA-N
XLogP2.51
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.42
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[6-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207648
3-[3-oxo-9-[[4-[(7,7,9,9-tetradeuterio-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]phenyl]methyl]-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 164836543
3-[9-[[4-[(2,2-dihydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]phenyl]methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710405
3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207649
3-hydroxy-3-[9-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710588
3-[5-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 177017730
4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde;3-[6-[[4-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;2-piperidin-4-ylpropan-2-ol
CID 167539441
3-[5-(1-benzylpyrrolidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163258328
3-[9-[hydroxy(phenyl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710760
(3R)-3-[6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207568
(3R)-3-deuterio-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 164836481
3-[3-oxo-9-(2H-triazol-4-yloxy)-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710312

Frequently Asked Questions

What is the IUPAC name of CID 155710258?
The IUPAC name of CID 155710258 (CID 155710258) is not available.
What is the SMILES notation for CID 155710258?
The canonical SMILES for CID 155710258 is [B]C(O)(c1ccc(CN2CCC3(CCCO3)CC2)cc1)c1ncc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O.
What is the InChIKey of CID 155710258?
The InChIKey is VJYWKNMPVRMRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BN4O5/c32-31(40,20-7-5-19(6-8-20)18-35-14-12-30(13-15-35)11-2-16-41-30)27-21-3-1-4-22-26(21)24(17-33-27)36(29(22)39)23-9-10-25(37)34-28(23)38/h1,3-8,17,23,40H,2,9-16,18H2,(H,34,37,38).
What are the key properties of CID 155710258?
CID 155710258 has a molecular weight of 550.42 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155710258 is sourced from PubChem (CID 155710258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).